UNII LFU129OE9H
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key BTLXPCBPYBNQNR-UHFFFAOYSA-N
Smiles Oc1cccc2C(=O)c3ccccc3C(=O)c12
InChI
InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H8O3
Molecular Weight 224.21
AlogP 2.57
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 0.0
Polar Surface Area 54.37
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 17.0
Assay Description Organism Bioactivity Reference
Toxicity against Trichoplusia ni (cabbage looper) third-instar larvae stage assessed as mortality at 10 ug/ml for 24 hr by topical application Trichoplusia ni 10.0 %
Antifeedant activity against Trichoplusia ni (cabbage looper) third-instar larvae stage assessed as feeding deterrence index at 50 microg/cm'2 by feeding deterrent bioassay Trichoplusia ni -41.5 %
Antioxidant activity measured after 3 min by ferric thiocyanate method None None
Cytotoxicity against Homo sapiens (human) H460 cells assessed as inhibition of cell survival after 96 hr by MTT assay Homo sapiens None
Cytotoxicity against Homo sapiens (human) DU145 cells assessed as inhibition of cell survival after 96 hr by MTT assay Homo sapiens None
Cytotoxicity against Homo sapiens (human) MES-SA cells assessed as inhibition of cell survival after 96 hr by MTT assay Homo sapiens None
Cytotoxicity against Homo sapiens (human) MES-SA/Dx5 cells assessed as inhibition of cell survival after 96 hr by MTT assay Homo sapiens None
Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as inhibition of cell survival after 96 hr by MTT assay Homo sapiens None

Cross References

Resources Reference
ChEMBL CHEMBL501834
FDA SRS LFU129OE9H
PubChem 8512
SureChEMBL SCHEMBL145303
ZINC ZINC03875850